From ee782bb1b54cc14cfdc770fb61f56fd701f67129 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Wed, 15 Oct 2025 17:32:54 +0200
Subject: [PATCH 1/6] Apply changes from mamba updata suggestion

local version of mamba with the cluster env;
used
mamba install pyiron_atomistics=0.8.2 pyiron_workflow=0.15.4
to get a list of consistant updates
---
 base/environment.yml      |  6 +++---
 md/environment.yml        |  4 ++--
 mpie_cmti/environment.yml | 23 +++++++++++------------
 pyiron/environment.yml    |  3 +--
 requirements.txt          | 16 ++++++++--------
 5 files changed, 25 insertions(+), 27 deletions(-)

diff --git a/base/environment.yml b/base/environment.yml
index 4366b44b..b2f497af 100644
--- a/base/environment.yml
+++ b/base/environment.yml
@@ -2,6 +2,6 @@ channels:
 - conda-forge
 - nodefaults
 dependencies:
-- pyiron_base =0.15.1
-- git =2.46.0
-- mkl =2023.2.0
+- pyiron_base =0.15.4
+- git =2.51.0
+- mkl =2024.2.2
diff --git a/md/environment.yml b/md/environment.yml
index dca11b9d..20d96d01 100644
--- a/md/environment.yml
+++ b/md/environment.yml
@@ -3,8 +3,8 @@ channels:
 - nodefaults
 dependencies:
 - pyiron =0.5.2
-- pyiron_atomistics =0.7.20
+- pyiron_atomistics =0.8.1
 - pyiron-data =0.0.30
 - nglview =3.1.4
-- lammps =2024.06.27=*openmpi*
+- lammps =2024.08.29=*openmpi*
 - openkim-models =2021.01.28
diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml
index 515f2fbb..95458a74 100644
--- a/mpie_cmti/environment.yml
+++ b/mpie_cmti/environment.yml
@@ -9,40 +9,39 @@ dependencies:
 - calphy =1.4.3
 - fitsnap3 =3.1.0.4
 - flux-core =0.78.0
-- git =2.46.0
-- gpaw =24.6.0=*openmpi*
-- gpaw-data =0.9.20000
+- git =2.51.0
+- gpaw =25.7.0=*openmpi*
+- gpaw-data =1.0.1
 - jupyter-server-proxy =4.4.0
 - jupyterhub =5.2.1
-- lammps =2024.06.27=*openmpi*
+- lammps =2024.08.29=*openmpi*
 - llama-index =0.14.4
-- matgl =1.0.0
 - nbgitpuller =1.2.2
 - netcdf4 =1.7.2
 - nglview =3.1.4
-- mkl =2023.2.0
+- mkl =2024.2.2
 - mlip =3.0
 - numba =0.62.1
 - openkim-models =2021.01.28
 - psycopg2 =2.9.10
 - pyiron =0.5.2
 - pyiron-data =0.0.30
-- pyiron_atomistics =0.7.20
-- pyiron_base =0.15.1
+- pyiron_atomistics =0.8.1
+- pyiron_base =0.15.4
 - pyiron_contrib =0.1.19
-- pyiron_potentialfit =0.3.12
-- pyiron_workflow =0.13.3
+- pyiron_potentialfit =0.3.0
+- pyiron_workflow =0.15.4
 - pyiron_gui =0.0.12
 - pyironflow =0.0.20
 - python-ace =0.3.1
-- pytorch =2.3.1
+- pytorch =2.5.1
 - pyxtal =1.0.9
 - runner =1.3
 - sphinxdft =3.1
 - sqsgenerator =0.3
 - structdbrest =0.0.1
 - sysroot_linux-64 =2.17
-- tensorflow =2.17.0
+- tensorflow =2.18.0
 - dscribe =2.1.2
 - landau =1.4
 - backports.tarfile
diff --git a/pyiron/environment.yml b/pyiron/environment.yml
index 41862185..f410ba04 100644
--- a/pyiron/environment.yml
+++ b/pyiron/environment.yml
@@ -3,5 +3,4 @@ channels:
 - nodefaults
 dependencies:
 - sphinxdft =3.1
-- gpaw =24.6.0=*openmpi*
-- gpaw-data = 0.9.20000
+- gpaw =25.7.0=*openmpi*
diff --git a/requirements.txt b/requirements.txt
index bd76c547..2509a282 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,18 +1,18 @@
 pyiron==0.5.2
-pyiron-base==0.15.1
-pyiron-atomistics==0.7.20
+pyiron-base==0.15.4
+pyiron-atomistics==0.8.1
 pyiron-continuum==0.0.8
 pyiron-contrib==0.1.19
 pyiron-experimental==0.0.3
-pyiron-workflow==0.13.3
-pyiron-potentialfit==0.3.12
+pyiron-workflow==0.15.4
+pyiron-potentialfit==0.3.0
 pyironflow==0.0.20
 aimsgb==1.1.1
 calphy==1.4.3
 damask==3.0.0
 fenics==2019.1.0
-gpaw==24.6.0
-hyperspy==2.2.0
+gpaw==25.7.0
+hyperspy==25.7.02.2.0
 jupyter-server-proxy==4.4.0
 nbgitpuller==1.2.2
 nglview==3.1.4
@@ -26,8 +26,8 @@ seaborn==0.13.2
 structdbrest==0.0.1
 temmeta==0.0.6
 vtk==9.2.6
-pytorch==2.3.1
-tensorflow==2.17.0
+pytorch==2.5.1
+tensorflow==2.18.0
 llama-index==0.14.4
 netcdf4==1.7.2
 bokeh==3.8.0

From 8268f983311f2866b403eabfa3d2d59a8297e49d Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Wed, 15 Oct 2025 19:34:39 +0200
Subject: [PATCH 2/6] add openmpi explicitly

---
 mpie_cmti/environment.yml | 1 +
 pyiron/environment.yml    | 1 +
 2 files changed, 2 insertions(+)

diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml
index 95458a74..467d0643 100644
--- a/mpie_cmti/environment.yml
+++ b/mpie_cmti/environment.yml
@@ -23,6 +23,7 @@ dependencies:
 - mlip =3.0
 - numba =0.62.1
 - openkim-models =2021.01.28
+- openmpi =5.0.8
 - psycopg2 =2.9.10
 - pyiron =0.5.2
 - pyiron-data =0.0.30
diff --git a/pyiron/environment.yml b/pyiron/environment.yml
index f410ba04..6f1cc100 100644
--- a/pyiron/environment.yml
+++ b/pyiron/environment.yml
@@ -4,3 +4,4 @@ channels:
 dependencies:
 - sphinxdft =3.1
 - gpaw =25.7.0=*openmpi*
+- openmpi =5.0.8

From 94e5931d2200e4dd4f3bfa2f7e8ee38b3a05f343 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Mon, 3 Nov 2025 09:38:50 +0100
Subject: [PATCH 3/6] Update pyiron_base version to 0.15.7

---
 base/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/base/environment.yml b/base/environment.yml
index b2f497af..5e29387a 100644
--- a/base/environment.yml
+++ b/base/environment.yml
@@ -2,6 +2,6 @@ channels:
 - conda-forge
 - nodefaults
 dependencies:
-- pyiron_base =0.15.4
+- pyiron_base =0.15.7
 - git =2.51.0
 - mkl =2024.2.2

From 3caa955cadd66dd6ecbd7e3ec80b7b74379ffbea Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Mon, 3 Nov 2025 09:40:14 +0100
Subject: [PATCH 4/6] Update pyiron_atomistics version to 0.8.3

---
 md/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/md/environment.yml b/md/environment.yml
index 20d96d01..6c3ba361 100644
--- a/md/environment.yml
+++ b/md/environment.yml
@@ -3,7 +3,7 @@ channels:
 - nodefaults
 dependencies:
 - pyiron =0.5.2
-- pyiron_atomistics =0.8.1
+- pyiron_atomistics =0.8.3
 - pyiron-data =0.0.30
 - nglview =3.1.4
 - lammps =2024.08.29=*openmpi*

From 0cbf3e64fbd54c70ab364624d1b7c5f02d042ee5 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Mon, 3 Nov 2025 09:43:25 +0100
Subject: [PATCH 5/6] Update pyiron and landau package versions

---
 mpie_cmti/environment.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml
index f492de3a..ae7c949f 100644
--- a/mpie_cmti/environment.yml
+++ b/mpie_cmti/environment.yml
@@ -28,8 +28,8 @@ dependencies:
 - psycopg2 =2.9.10
 - pyiron =0.5.2
 - pyiron-data =0.0.30
-- pyiron_atomistics =0.8.1
-- pyiron_base =0.15.4
+- pyiron_atomistics =0.8.3
+- pyiron_base =0.15.7
 - pyiron_contrib =0.1.19
 - pyiron_potentialfit =0.3.0
 - pyiron_workflow =0.15.4
@@ -45,5 +45,5 @@ dependencies:
 - sysroot_linux-64 =2.17
 - tensorflow =2.18.0
 - dscribe =2.1.2
-- landau =1.4
+- landau =1.5.2
 - backports.tarfile

From 3583f7f3118a44f846c139847b8d9ffd2b6cebd2 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Mon, 3 Nov 2025 09:44:15 +0100
Subject: [PATCH 6/6] Update package versions in requirements.txt

---
 requirements.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/requirements.txt b/requirements.txt
index 7ce85180..463c55fd 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,6 +1,6 @@
 pyiron==0.5.2
-pyiron-base==0.15.4
-pyiron-atomistics==0.8.1
+pyiron-base==0.15.7
+pyiron-atomistics==0.8.3
 pyiron-continuum==0.0.8
 pyiron-contrib==0.1.19
 pyiron-experimental==0.0.3
@@ -32,4 +32,4 @@ llama-index==0.14.7
 netcdf4==1.7.2
 bokeh==3.8.0
 dscribe==2.1.2
-landau==1.4
+landau==1.5.2